(3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C45H48F3N11O5S2 — CID 159206767

IUPAC(3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.CC[C@@H]1CNC[C@@H]1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C24H25F3N6O3S.C21H23N5O2S/c1-3-16-12-31(23(34)30-14-24(25,26)27)13-18(16)20-10-28-21-11-29-22-19(33(20)21)8-9-32(22)37(35,36)17-6-4-15(2)5-7-17;1-3-15-10-22-11-17(15)19-12-23-20-13-24-21-18(26(19)20)8-9-25(21)29(27,28)16-6-4-14(2)5-7-16/h4-11,16,18H,3,12-14H2,1-2H3,(H,30,34);4-9,12-13,15,17,22H,3,10-11H2,1-2H3/t16-,18+;15-,17+/m11/s1
InChIKeyKPZGAUXQJFCZET-BQQUSHONSA-N
MW944.08 g/mol
LogP6.87
Rot. Bonds9

About (3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

(3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 159206767) has the molecular formula C45H48F3N11O5S2 and a molecular weight of 944.08 g/mol. Its IUPAC name is (3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name(3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID159206767
Molecular FormulaC45H48F3N11O5S2
Molecular Weight944.08 g/mol
Exact Mass943.32
IUPAC Name(3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.CC[C@@H]1CNC[C@@H]1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C24H25F3N6O3S.C21H23N5O2S/c1-3-16-12-31(23(34)30-14-24(25,26)27)13-18(16)20-10-28-21-11-29-22-19(33(20)21)8-9-32(22)37(35,36)17-6-4-15(2)5-7-17;1-3-15-10-22-11-17(15)19-12-23-20-13-24-21-18(26(19)20)8-9-25(21)29(27,28)16-6-4-14(2)5-7-16/h4-11,16,18H,3,12-14H2,1-2H3,(H,30,34);4-9,12-13,15,17,22H,3,10-11H2,1-2H3/t16-,18+;15-,17+/m11/s1
InChIKeyKPZGAUXQJFCZET-BQQUSHONSA-N
XLogP6.87
TPSA182.89 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.08
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Related Compounds

2-[2-(3-{3-[3-(2,2,2-Trifluoro-ethyl)-ureido]-phenyl}-imidazo[1,2-a]pyridin-7-yl)-pyrimidin-4-yl]-imidazole-1-sulfonic acid dimethylamide
CID 68162667
N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 58398871
N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 58398903
N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 58398908
N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(1-methylimidazol-4-yl)methyl]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-2-amine
CID 58398930
3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 58557289
1-[3-[7-(4-Sulfamoylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59320944
(3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 67216453
(cis)-3-ethyl-4-(6-tosyl-6H-pyrrolo[2,3-e][1,2,4]triazolo[4,3-a]pyrazin-1-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 67216455
[10-(Benzenesulfonyl)-12-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanamine
CID 67324251
5-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 67329936
5-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 67330481

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of (3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 159206767) is (3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for (3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for (3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.CC[C@@H]1CNC[C@@H]1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.
What is the InChIKey of (3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is KPZGAUXQJFCZET-BQQUSHONSA-N. The full InChI is InChI=1S/C24H25F3N6O3S.C21H23N5O2S/c1-3-16-12-31(23(34)30-14-24(25,26)27)13-18(16)20-10-28-21-11-29-22-19(33(20)21)8-9-32(22)37(35,36)17-6-4-15(2)5-7-17;1-3-15-10-22-11-17(15)19-12-23-20-13-24-21-18(26(19)20)8-9-25(21)29(27,28)16-6-4-14(2)5-7-16/h4-11,16,18H,3,12-14H2,1-2H3,(H,30,34);4-9,12-13,15,17,22H,3,10-11H2,1-2H3/t16-,18+;15-,17+/m11/s1.
What are the key properties of (3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
(3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 944.08 g/mol, XLogP of 6.87, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 159206767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).